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Actinoplaanic Acid B

View entire compound with spectra: 1 MS (GC)

Actinoplaanic Acid B
SpectraBase Compound ID 4n4Ye6JCrQf
InChI InChI=1S/C51H82O16/c1-10-39(26-37(8)49(60)61)43(52)22-18-32(3)23-33(4)24-34(5)25-36(7)48(59)35(6)19-21-42(67-47(58)30-41(51(64)65)28-45(55)56)16-14-12-11-13-15-31(2)17-20-38(9)66-46(57)29-40(50(62)63)27-44(53)54/h13,15,23,25,31,33,35-42,48,59H,10-12,14,16-22,24,26-30H2,1-9H3,(H,53,54)(H,55,56)(H,60,61)(H,62,63)(H,64,65)/b15-13+,32-23+,34-25+
InChIKey HPLVKFZNICIAKY-MBJHXXLGSA-N
Mol Weight 951.2 g/mol
Molecular Formula C51H82O16
Exact Mass 950.560287 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID DaWHc1eOKfl
Name Actinoplaanic Acid B
Alternate Name(s) 2-[2-[(6E,18E,22E)-29-carboxy-12-(3,4-dicarboxy-1-oxobutoxy)-27-ethyl-16-hydroxy-5,15,17,19,21,23-hexamethyl-26-oxotriaconta-6,18,22-trien-2-yl]oxy-2-oxoethyl]butanedioic acid 2-[2-[(6E,18E,22E)-29-carboxy-12-(3,4-dicarboxybutanoyloxy)-27-ethyl-16-hydroxy-5,15,17,19,21,23-hexamethyl-26-oxotriaconta-6,18,22-trien-2-yl]oxy-2-oxoethyl]butanedioic acid 2-[2-[(5E,17E,21E)-28-carboxy-11-(3,4-dicarboxybutanoyloxy)-26-ethyl-15-hydroxy-1,4,14,16,18,20,22-heptamethyl-25-oxo-nonacosa-5,17,21-trienoxy]-2-oxo-ethyl]butanedioic acid 2-[2-[(6E,18E,22E)-12-(3-carboxy-5-oxidanyl-5-oxidanylidene-pentanoyl)oxy-27-ethyl-5,15,17,19,21,23,29-heptamethyl-16,30-bis(oxidanyl)-26,30-bis(oxidanylidene)triaconta-6,18,22-trien-2-yl]oxy-2-oxidanylidene-ethyl]butanedioic acid
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Formula C51H82O16
InChI InChI=1S/C51H82O16/c1-10-39(26-37(8)49(60)61)43(52)22-18-32(3)23-33(4)24-34(5)25-36(7)48(59)35(6)19-21-42(67-47(58)30-41(51(64)65)28-45(55)56)16-14-12-11-13-15-31(2)17-20-38(9)66-46(57)29-40(50(62)63)27-44(53)54/h13,15,23,25,31,33,35-42,48,59H,10-12,14,16-22,24,26-30H2,1-9H3,(H,53,54)(H,55,56)(H,60,61)(H,62,63)(H,64,65)/b15-13+,32-23+,34-25+
InChIKey HPLVKFZNICIAKY-MBJHXXLGSA-N
Molecular Weight 951.201 g/mol
SMILES OC(C(CC(OC(CCCC\C=C\C(CCC(OC(CC(CC(=O)O)C(=O)O)=O)C)C)CCC(C(C(\C=C\(CC(\C=C\(CCC(C(CC(C(=O)O)C)CC)=O)C)C)C)C)O)C)=O)CC(=O)O)=O
SPLASH splash10-0f79-0291000300-76f4c39af8a247f607bc
Source of Spectrum J-60-7900-2
Wiley ID 1418244